2-Methyl-2-propanyl [(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

Identification

Generic Name
2-Methyl-2-propanyl [(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
DrugBank Accession Number
DB08336
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 241.2869
Monoisotopic: 241.142641489
Chemical Formula
C11H19N3O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-lactamaseNot AvailableEscherichia coli (strain K12)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1,3,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 3, and 4, respectively.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxadiazoles
Direct Parent
1,3,4-oxadiazoles
Alternative Parents
Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,3,4-oxadiazole / Aromatic heteromonocyclic compound / Azacycle / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PARUDDGQWSBIIO-MRVPVSSYSA-N
InChI
InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m1/s1
IUPAC Name
tert-butyl N-[(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
SMILES
[H]N(C(=O)OC(C)(C)C)[C@]([H])(C(C)C)C1=NN=CO1

References

General References
Not Available
PubChem Compound
46937140
PubChem Substance
99444807
ChemSpider
25058100
ZINC
ZINC000053683093
PDBe Ligand
OX6
PDB Entries
2pu4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.49 mg/mLALOGPS
logP1.2ALOGPS
logP1.1Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)12.85Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area77.25 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity63.15 m3·mol-1Chemaxon
Polarizability25.25 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9698
Caco-2 permeable-0.5293
P-glycoprotein substrateNon-substrate0.7443
P-glycoprotein inhibitor INon-inhibitor0.5529
P-glycoprotein inhibitor IINon-inhibitor0.8809
Renal organic cation transporterNon-inhibitor0.9502
CYP450 2C9 substrateNon-substrate0.8753
CYP450 2D6 substrateNon-substrate0.8344
CYP450 3A4 substrateSubstrate0.508
CYP450 1A2 substrateNon-inhibitor0.6254
CYP450 2C9 inhibitorNon-inhibitor0.6925
CYP450 2D6 inhibitorNon-inhibitor0.8826
CYP450 2C19 inhibitorNon-inhibitor0.6589
CYP450 3A4 inhibitorNon-inhibitor0.8528
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6017
Ames testNon AMES toxic0.7024
CarcinogenicityNon-carcinogens0.7384
BiodegradationNot ready biodegradable0.9937
Rat acute toxicity2.9844 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9945
hERG inhibition (predictor II)Non-inhibitor0.9662
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a6u-9800000000-3f5fe7db51ca1b6f8504
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1910000000-b68fe7c62028a8bd14df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-45fdfcd207599256708b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00vl-4900000000-8a233a6bd399c3411b82
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r7-5900000000-d26297769df68572b1be
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-9100000000-ee6ba4b60b1138d1a4af
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-9200000000-b753a2078c4ca65cf73d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.0378
predicted
DeepCCS 1.0 (2019)
[M+H]+158.3958
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.92128
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
Gene Name
ampC
Uniprot ID
P00811
Uniprot Name
Beta-lactamase
Molecular Weight
41555.3 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52